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{
"id": "jvasp-12032",
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"structure_string": "Ti6 Cl18\n1.0\n6.019427 0.000000 0.080532\n3.009713 5.183051 0.040265\n-0.144477 0.000000 17.616810\nTi Cl\n6 18\ndirect\n0.328801 0.677642 0.333278 Ti\n0.671198 0.322358 0.666722 Ti\n0.338822 0.322356 0.000000 Ti\n0.993555 0.677642 0.666722 Ti\n0.661178 0.677644 0.000000 Ti\n0.006445 0.322358 0.333278 Ti\n0.999718 0.342260 0.078413 Cl\n0.667308 0.342261 0.411693 Cl\n0.325668 0.342249 0.254864 Cl\n0.011379 -0.000000 0.251006 Cl\n0.000281 0.657740 0.921587 Cl\n0.341978 0.657740 0.078413 Cl\n0.332691 0.657739 0.588307 Cl\n0.009569 0.657739 0.411693 Cl\n0.343707 -0.000000 0.917744 Cl\n0.990431 0.342261 0.588307 Cl\n0.656292 -0.000000 0.082256 Cl\n0.323832 -0.000000 0.415555 Cl\n0.676168 -0.000000 0.584445 Cl\n0.988621 -0.000000 0.748994 Cl\n0.674331 0.657750 0.745137 Cl\n0.658021 0.342260 0.921587 Cl\n0.332081 0.342249 0.745137 Cl\n0.667919 0.657750 0.254864 Cl\n",
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{
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{
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"updated_at": "2022-09-04T14:37:18.106881Z",
"structure_string": "B8 Cl16\n1.0\n6.144642 -0.000000 0.000000\n0.000000 7.563560 0.000000\n0.000000 0.000000 11.823528\nB Cl\n8 16\ndirect\n0.384695 0.057925 0.515260 B\n0.884694 0.442075 0.484740 B\n0.615305 0.557925 0.984740 B\n0.115305 0.942075 0.015260 B\n0.615305 0.942075 0.484740 B\n0.115305 0.557925 0.515260 B\n0.384695 0.442075 0.015260 B\n0.884694 0.057925 0.984740 B\n0.240049 0.686750 0.409392 Cl\n0.740049 0.813250 0.590608 Cl\n0.240049 0.813250 0.909393 Cl\n0.740049 0.686750 0.090608 Cl\n0.759950 0.313250 0.590608 Cl\n0.259950 0.186750 0.409392 Cl\n0.264979 0.049521 0.648835 Cl\n0.735021 0.950479 0.351165 Cl\n0.735021 0.549521 0.851165 Cl\n0.235021 0.950479 0.148835 Cl\n0.259950 0.313250 0.909393 Cl\n0.235021 0.549521 0.648835 Cl\n0.264979 0.450479 0.148835 Cl\n0.764979 0.049521 0.851165 Cl\n0.764979 0.450479 0.351165 Cl\n0.759950 0.186750 0.090608 Cl\n",
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{
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"created_at": "2022-09-04T14:38:28.762450Z",
"updated_at": "2022-09-04T14:38:28.762473Z",
"structure_string": "Na4 Te8 Mo2 O24\n1.0\n5.795245 -0.000000 -0.000000\n-2.897622 8.416015 -2.310688\n-0.000000 -0.045479 11.274773\nNa Te Mo O\n4 8 2 24\ndirect\n0.980109 0.425786 0.269634 Na\n0.554322 0.574213 0.230365 Na\n0.019892 0.574213 0.730365 Na\n0.445679 0.425786 0.769634 Na\n0.125114 0.811689 0.405541 Te\n0.313426 0.188310 0.094459 Te\n0.874886 0.188310 0.594459 Te\n0.686575 0.811689 0.905541 Te\n0.162756 0.688992 0.064346 Te\n0.473765 0.311007 0.435653 Te\n0.837245 0.311007 0.935653 Te\n0.526236 0.688992 0.564346 Te\n0.331091 -0.000000 0.750000 Mo\n0.668910 -0.000000 0.250000 Mo\n0.836185 0.955927 0.358563 O\n0.880255 0.044072 0.141436 O\n0.610492 0.978511 0.867097 O\n0.631980 0.021489 0.632902 O\n0.389509 0.021489 0.132902 O\n0.368021 0.978511 0.367097 O\n0.696181 0.682255 0.745312 O\n0.013925 0.317744 0.754687 O\n0.303820 0.317744 0.254687 O\n0.986077 0.682256 0.245312 O\n0.344749 0.673533 0.905794 O\n0.170961 0.484263 0.070164 O\n0.655251 0.326466 0.094205 O\n0.328784 0.673533 0.405794 O\n0.313303 0.484263 0.570163 O\n0.829040 0.515737 0.929836 O\n0.686698 0.515737 0.429835 O\n0.119745 0.955927 0.858563 O\n0.503537 0.219480 0.838853 O\n0.284055 0.780519 0.661146 O\n0.496464 0.780519 0.161147 O\n0.715945 0.219480 0.338853 O\n0.671217 0.326466 0.594205 O\n0.163816 0.044072 0.641436 O\n",
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{
"id": "jvasp-91474",
"created_at": "2022-09-04T14:35:56.848785Z",
"updated_at": "2022-09-04T14:35:56.848811Z",
"structure_string": "K4 Hg4 S2 Cl8 O6\n1.0\n5.990227 0.000000 0.000000\n0.000000 8.973552 -3.349114\n0.000000 0.005078 10.212641\nK Hg S Cl O\n4 4 2 8 6\ndirect\n0.750000 0.603594 0.179949 K\n0.750000 0.129371 0.948901 K\n0.250000 0.396406 0.820051 K\n0.250000 0.870629 0.051100 K\n0.250000 0.417385 0.370728 Hg\n0.750000 0.114139 0.471220 Hg\n0.250000 0.885861 0.528780 Hg\n0.750000 0.582616 0.629272 Hg\n0.750000 0.688374 0.881989 S\n0.250000 0.311627 0.118011 S\n0.750000 0.276002 0.712568 Cl\n0.250000 0.723998 0.287432 Cl\n0.250000 0.588673 0.616892 Cl\n0.750000 0.980009 0.226265 Cl\n0.750000 0.833866 0.529117 Cl\n0.250000 0.019991 0.773735 Cl\n0.750000 0.411327 0.383109 Cl\n0.250000 0.166134 0.470884 Cl\n0.953890 0.636700 0.933819 O\n0.250000 0.149193 0.083412 O\n0.453890 0.363300 0.066181 O\n0.750000 0.850808 0.916588 O\n0.546111 0.636700 0.933819 O\n0.046110 0.363300 0.066181 O\n",
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{
"id": "jvasp-12941",
"created_at": "2022-09-04T14:36:55.249574Z",
"updated_at": "2022-09-04T14:36:55.249590Z",
"structure_string": "Zr2 Te4 Br10\n1.0\n7.897536 0.050234 -3.776833\n-2.998642 7.577999 -3.196894\n-0.117528 -0.052984 9.239114\nZr Te Br\n2 4 10\ndirect\n0.815248 0.815247 0.000001 Zr\n0.184753 0.184753 0.000000 Zr\n0.833008 0.333008 0.500000 Te\n0.166992 0.666992 0.500000 Te\n0.798456 0.568126 0.366582 Te\n0.201545 0.431874 0.633418 Te\n0.410354 0.149336 0.898908 Br\n0.250428 0.511445 0.101092 Br\n0.589647 0.850664 0.101092 Br\n0.749573 0.488555 0.898909 Br\n0.411406 0.252172 0.340575 Br\n0.911598 0.070831 0.659426 Br\n0.084615 0.834205 0.918820 Br\n0.915385 0.165795 0.081181 Br\n0.088403 0.929169 0.340575 Br\n0.588595 0.747828 0.659426 Br\n",
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{
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"created_at": "2022-09-04T14:35:52.503132Z",
"updated_at": "2022-09-04T14:35:52.503151Z",
"structure_string": "Ca10 P6 Cl2 O24\n1.0\n9.723931 -0.000000 0.000000\n-4.861965 8.421170 -0.000000\n-0.000000 0.000000 6.704572\nCa P Cl O\n10 6 2 24\ndirect\n0.013727 0.753331 0.750000 Ca\n0.260396 0.013727 0.250000 Ca\n0.666667 0.333333 0.504231 Ca\n0.246669 0.260396 0.750000 Ca\n0.753331 0.739604 0.250000 Ca\n0.333333 0.666667 0.495769 Ca\n0.986272 0.246669 0.250000 Ca\n0.666667 0.333333 0.995769 Ca\n0.333333 0.666667 0.004231 Ca\n0.739603 0.986273 0.750000 Ca\n0.967494 0.589150 0.250000 P\n0.410850 0.378346 0.250000 P\n0.621654 0.032505 0.250000 P\n0.032505 0.410850 0.750000 P\n0.589150 0.621654 0.750000 P\n0.378345 0.967495 0.750000 P\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.403649 0.533278 0.750000 O\n0.466722 0.870370 0.750000 O\n0.731473 0.086539 0.435875 O\n0.086539 0.355066 0.564125 O\n0.644934 0.731473 0.935875 O\n0.147486 0.650857 0.250000 O\n0.731473 0.086539 0.064125 O\n0.355065 0.268527 0.435875 O\n0.870370 0.403649 0.250000 O\n0.086539 0.355066 0.935875 O\n0.596351 0.466722 0.250000 O\n0.533278 0.129630 0.250000 O\n0.129630 0.596351 0.750000 O\n0.913461 0.644934 0.435875 O\n0.268526 0.913461 0.564125 O\n0.913461 0.644934 0.064125 O\n0.852514 0.349143 0.750000 O\n0.355065 0.268527 0.064125 O\n0.503371 0.852514 0.250000 O\n0.349142 0.496629 0.250000 O\n0.644934 0.731473 0.564125 O\n0.496629 0.147486 0.750000 O\n0.268526 0.913461 0.935875 O\n0.650857 0.503371 0.750000 O\n",
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"created_at": "2022-09-04T14:38:35.955969Z",
"updated_at": "2022-09-04T14:38:35.955997Z",
"structure_string": "Na6 Cd7 S10\n1.0\n12.796324 0.013427 4.089141\n12.112430 4.127361 4.089141\n0.013402 0.002228 10.426370\nNa Cd S\n6 7 10\ndirect\n0.707389 0.707390 0.378045 Na\n0.300507 0.300508 0.583186 Na\n0.119687 0.119688 0.249302 Na\n0.892649 0.892650 0.759240 Na\n0.989534 0.989535 0.184374 Na\n0.002843 0.002843 0.818470 Na\n0.350398 0.350398 0.047293 Cd\n0.751019 0.751021 0.900616 Cd\n0.159851 0.159852 0.711904 Cd\n0.608654 0.608655 0.030792 Cd\n0.445629 0.445630 0.476361 Cd\n0.563071 0.563072 0.520892 Cd\n0.846085 0.846087 0.298199 Cd\n0.909766 0.909767 0.050507 S\n0.535751 0.535752 0.290759 S\n0.471675 0.471676 0.693953 S\n0.886959 0.886960 0.486807 S\n0.122572 0.122573 0.510092 S\n0.683676 0.683677 0.126940 S\n0.314476 0.314477 0.848729 S\n0.287866 0.287866 0.303330 S\n0.720098 0.720100 0.682136 S\n0.081029 0.081030 0.931075 S\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Na",
"Cd",
"S"
],
"chemical_system": "Cd-Na-S",
"density": 3.768883703770804,
"density_atomic": 0.041914060217188534,
"volume": 548.7418751802988,
"volume_molar": 14.367829622791781,
"formula_full": "Na6 Cd7 S10",
"formula_reduced": "Na6Cd7S10",
"formula_anonymous": "A6B7C10",
"energy_above_hull": 0.0379696630434781,
"spacegroup": 8
},
{
"id": "jvasp-24905",
"created_at": "2022-09-04T14:37:48.480519Z",
"updated_at": "2022-09-04T14:37:48.480537Z",
"structure_string": "K4 Cd2 Au8 S8\n1.0\n6.566153 0.000000 2.530109\n2.261374 8.597493 3.916581\n0.027356 -0.039223 9.714320\nK Cd Au S\n4 2 8 8\ndirect\n0.161712 0.152792 0.847208 K\n0.661712 0.347208 0.652792 K\n0.338288 0.652792 0.347208 K\n0.838287 0.847208 0.152792 K\n0.250000 0.750000 0.750000 Cd\n0.750000 0.250000 0.250000 Cd\n-0.000000 0.500000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.500000 Au\n0.132674 0.367326 0.367326 Au\n0.500000 0.500000 0.000000 Au\n0.632674 0.867326 0.867326 Au\n0.367326 0.132674 0.132674 Au\n0.867325 0.632674 0.632674 Au\n0.844302 0.485486 0.259921 S\n0.089710 0.014514 0.240079 S\n0.589710 0.740079 0.514514 S\n0.344303 0.759921 0.985486 S\n0.910290 0.985486 0.759921 S\n0.410290 0.259921 0.485486 S\n0.155697 0.514514 0.740079 S\n0.655697 0.240079 0.014514 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Cd",
"Au",
"S"
],
"chemical_system": "Au-Cd-K-S",
"density": 6.700037651082963,
"density_atomic": 0.04010307065966368,
"volume": 548.5864208929007,
"volume_molar": 15.016657480189332,
"formula_full": "K4 Cd2 Au8 S8",
"formula_reduced": "K2Cd(AuS)4",
"formula_anonymous": "AB2C4D4",
"energy_above_hull": 0.5516396390909093,
"spacegroup": 72
}
]
}